Geometry & MOs

Info

ID:

81001

PubChem CID:

49854241

Reduced:

SN5O5C43H50 (1)

Stoich.:

AB5C5D43E50 (1)

Weight, g/mol:

473.083637

ΔHf, kcal/mol:

-74.97

Dipole, Da:

5.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.525743

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-(2,5-dimethylpyrrol-1-yl)-1-[6-[(E)-N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]pyridin-2-yl]ethanimine;iron(2+);dichloride

Drug info:

PubChemData

Smile

CCN\1C2=C(C=C(C=C2)[N+](=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)C5=CC=CS5)CCCCCC(=O)NCCN6C(=O)CCC6=O)(C)C

DOS

IR

Vibrations